3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbohydrazide

C11H10N4O3 — CID 853504

IUPAC3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbohydrazide
SMILESNNC(=O)c1cc(-c2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C11H10N4O3/c12-13-11(16)8-4-7(14-15-8)6-1-2-9-10(3-6)18-5-17-9/h1-4H,5,12H2,(H,13,16)(H,14,15)
InChIKeyMICQAFHYFMQRCZ-UHFFFAOYSA-N
MW246.23 g/mol
LogP0.41
Rot. Bonds2

About 3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbohydrazide

3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbohydrazide (PubChem CID 853504) has the molecular formula C11H10N4O3 and a molecular weight of 246.23 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbohydrazide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbohydrazide
PubChem CID853504
Molecular FormulaC11H10N4O3
Molecular Weight246.23 g/mol
Exact Mass246.08
IUPAC Name3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbohydrazide
SMILESNNC(=O)c1cc(-c2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C11H10N4O3/c12-13-11(16)8-4-7(14-15-8)6-1-2-9-10(3-6)18-5-17-9/h1-4H,5,12H2,(H,13,16)(H,14,15)
InChIKeyMICQAFHYFMQRCZ-UHFFFAOYSA-N
XLogP0.41
TPSA102.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-butan-2-yl-1H-pyrazole-5-carboxamide
CID 19513302
3-(1,3-benzodioxol-5-yl)-N-[(6-methylpyrimidin-4-yl)methyl]-1H-pyrazole-5-carboxamide
CID 122263513
N-[3-(4-acetylphenyl)prop-2-ynyl]-3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxamide
CID 90549635
3-(1,3-benzodioxol-5-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxamide
CID 19513305
3-(1,3-benzodioxol-5-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide
CID 19513308
3-(1,3-benzodioxol-5-yl)-N-(2-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxamide
CID 19513234
3-(1,3-benzodioxol-5-yl)-N-[2-(difluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide
CID 19513329
3-(1,3-benzodioxol-5-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide
CID 19513387
3-(1,3-benzodioxol-5-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
CID 19513258
3-(1,3-benzodioxol-5-yl)-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-1H-pyrazole-5-carboxamide
CID 19513466
3-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethylideneamino)-1H-pyrazole-5-carboxamide
CID 829528
3-(1,3-benzodioxol-5-yl)-N-(4-methyl-2-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 19513232

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbohydrazide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbohydrazide (CID 853504) is 3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbohydrazide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbohydrazide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbohydrazide is NNC(=O)c1cc(-c2ccc3c(c2)OCO3)n[nH]1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbohydrazide?
The InChIKey is MICQAFHYFMQRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3/c12-13-11(16)8-4-7(14-15-8)6-1-2-9-10(3-6)18-5-17-9/h1-4H,5,12H2,(H,13,16)(H,14,15).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbohydrazide?
3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbohydrazide has a molecular weight of 246.23 g/mol, XLogP of 0.41, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbohydrazide is sourced from PubChem (CID 853504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).